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Calculated singlet - triplet Gaps for CHBr (bromomethylene)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G1 38
G2MP2 36
G2 35
G3 25
G3B3 24
CBS-Q 29

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -123 -98 -94 -103 -76 -76 -73 -73 -74 -74   -76 -70 -71 -71 -67 -70 -71 -70
density functional LSDA 3   4 -0 17 17 18 16 15 18   15 19 19   22 20    
BLYP 14 19 15 13 25 25 25 24 23 24   22 25 25          
B1B95 -11   -7 -13 8 8 8 8 7 9   6 10 10   14 11    
B3LYP -7 0 -1 -5 12 11 13 12 11 12   10 13 13 13 16 14 14  
B3LYPultrafine         12                            
B3PW91 -20 -14 -15 -21 -3 -3 -2 -3 -3 -3   -4 -1 -1          
mPW1PW91 -28 -21 -21 -27 -9 -9 -8 -8 -9 -8   -10 -6 -7   -3 -5    
M06-2X -15 -10 -10 -14 8 7 8 6 5 9   4 10 9   13 10    
PBEPBE 0 4 0 -3 9 9 10 9 8 9   7 11 10   14 11    
PBE1PBE -28   -21 -27 -8 -8 -8 -8 -9 -8   -9 -6 -6   -2 -5    
HSEh1PBE -28 -20 -21 -27 -9 -9 -8 -8 -9 -8   -10 -6 -6   -2 -5    
TPSSh         -3   -3     -4       -2          
wB97X-D     -14   2   3   2     1 3 5     6    
B97D3   7     11   12   11   14 10   12     13    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -68 -44 -35 -49 -9 -8 -4 -7 -6 1   -4 -4 6   4 10    
MP2=FULL -68 -44 -35 -49 -10 -8 -4 -7 -5 -0   -5 -4 4   4 8    
MP3         -6   -4                        
MP3=FULL         -7   -2                        
MP4   -23     8       11         21          
Configuration interaction CID   -42 -42 -46 -15     -14                      
CISD   -38 -40 -43 -14     -13                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -25 -25 -29 3 4 7 3 5 9   5 8 11   13 13    
QCISD(T)         9             13 15 20   21 22    
Coupled Cluster CCD   -34 -29 -38 -1 1 3 0 2 7   2 5 10   11 13    
CCSD         0               6 9          
CCSD(T)         8             12 14 19 68 20 21 22  
CCSD(T)=FULL         7               14 16 19 19 19 10  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -94   -97   -100 -99     -71
density functional B3LYP -2   -3   -7 -6     13
PBEPBE                 10
Moller Plesset perturbation MP2 -39   -38   -43 -42     7
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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